N-acetyl-histidine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00914
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
N-acetyl-histidine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	15	16	17	22	18	19	20	21
15	1.968	-14.9	-14.9	0	0	0	0	0
16	0	1.968	-14.9	0	0	0	0	0
17	0	0	1.968	0	0	0	0	0
22	0	0	0	4.441	8.657	4.632	0	0
18	0	0	0	0	3.0	-15.147	0	0
19	0	0	0	0	0	3.157	0	0
20	0	0	0	0	0	0	7.053	0.981
21	0	0	0	0	0	0	0	8.046

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
1.96825	1.0	standard
2.97489	0.0693903	standard
2.99215	0.070772	standard
3.00524	0.102018	standard
3.02249	0.101333	standard
3.13847	0.103738	standard
3.14775	0.104866	standard
3.16871	0.0721966	standard
3.178	0.0708535	standard
4.42769	0.0885871	standard
4.43701	0.0930858	standard
4.44492	0.0930898	standard
4.45423	0.0885871	standard
7.05274	0.267564	standard
8.04653	0.272813	standard
1.96825	1.0	standard
2.58047	0.0116911	standard
2.77776	0.0108061	standard
2.95892	0.159251	standard
3.02267	0.170594	standard
3.15565	0.361507	standard
3.39955	0.0155881	standard
4.28638	0.109296	standard
4.42465	0.101477	standard
4.47821	0.0952632	standard
4.61677	0.0697484	standard
7.05298	0.268765	standard
8.04633	0.268312	standard
1.96825	1.0	standard
2.73451	0.0167932	standard
2.86712	0.0157712	standard
2.98658	0.148919	standard
3.05559	0.164392	standard
3.1206	0.234748	standard
3.14148	0.228956	standard
3.30706	0.021262	standard
3.39613	0.011269	standard
4.33525	0.101899	standard
4.42494	0.0993978	standard
4.46626	0.094803	standard
4.55607	0.0753908	standard
7.05269	0.268558	standard
8.0466	0.269161	standard
1.96825	1.0	standard
2.8085	0.0228212	standard
2.90967	0.0217362	standard
2.99779	0.141547	standard
3.07514	0.180287	standard
3.09784	0.2058	standard
3.13834	0.180078	standard
3.26273	0.027191	standard
3.32769	0.01787	standard
4.36072	0.098117	standard
4.42603	0.0979134	standard
4.46108	0.0939151	standard
4.52643	0.0787773	standard
7.05274	0.268402	standard
8.04658	0.268395	standard
1.96825	1.0	standard
2.83259	0.0257882	standard
2.92326	0.0250544	standard
3.00083	0.13846	standard
3.08748	0.246251	standard
3.13724	0.169848	standard
3.24849	0.0300605	standard
3.30553	0.0214255	standard
4.36934	0.096963	standard
4.42664	0.0973369	standard
4.4594	0.0935481	standard
4.51673	0.079809	standard
7.05274	0.268564	standard
8.04658	0.268558	standard
1.96825	1.0	standard
2.85153	0.0286203	standard
2.93362	0.028014	standard
3.0029	0.135757	standard
3.08537	0.291629	standard
3.13673	0.162497	standard
3.23731	0.0328232	standard
3.28809	0.0247572	standard
4.37628	0.0961432	standard
4.42728	0.0969101	standard
4.45798	0.0933065	standard
4.5089	0.080641	standard
7.05279	0.268582	standard
8.04653	0.268574	standard
1.96825	1.0	standard
2.93215	0.0490993	standard
2.97453	0.0496996	standard
3.00782	0.1191	standard
3.05026	0.1263	standard
3.11558	0.123973	standard
3.1395	0.128207	standard
3.19124	0.0525711	standard
3.21516	0.04797	standard
4.40818	0.0899289	standard
4.43218	0.0939386	standard
4.45053	0.0919387	standard
4.47453	0.086738	standard
7.05278	0.269552	standard
8.04653	0.269552	standard
1.96825	1.0	standard
2.95655	0.0601913	standard
2.98512	0.0606696	standard
3.00702	0.11071	standard
3.03558	0.112421	standard
3.12767	0.113442	standard
3.14328	0.115529	standard
3.17814	0.0627265	standard
3.19376	0.0601696	standard
4.41898	0.0889154	standard
4.43474	0.0932998	standard
4.44748	0.0927951	standard
4.46324	0.0884784	standard
7.05279	0.268596	standard
8.04653	0.268596	standard
1.96825	1.0	standard
2.96815	0.0658273	standard
2.98968	0.0669203	standard
3.00603	0.105595	standard
3.02755	0.105382	standard
3.1343	0.10756	standard
3.14586	0.109011	standard
3.17209	0.0685181	standard
3.18375	0.06678	standard
4.42442	0.088572	standard
4.43612	0.0931684	standard
4.4459	0.0931654	standard
4.4576	0.088572	standard
7.05279	0.267572	standard
8.04653	0.267572	standard
1.96825	1.0	standard
2.97489	0.0693963	standard
2.99215	0.070775	standard
3.00524	0.102011	standard
3.02249	0.101327	standard
3.13847	0.10373	standard
3.14775	0.104858	standard
3.16871	0.0722016	standard
3.178	0.0708565	standard
4.42769	0.0885842	standard
4.43701	0.0930838	standard
4.44492	0.0930847	standard
4.45423	0.0885841	standard
7.05274	0.267534	standard
8.04653	0.272784	standard
1.96825	1.0	standard
2.97935	0.0718693	standard
2.99374	0.0734399	standard
3.00454	0.0995971	standard
3.01892	0.0985543	standard
3.14134	0.10118	standard
3.14905	0.102121	standard
3.16653	0.074752	standard
3.17424	0.0735937	standard
4.42987	0.0884566	standard
4.4377	0.0929778	standard
4.44432	0.0930524	standard
4.45205	0.0886112	standard
7.05278	0.26538	standard
8.04653	0.26538	standard
1.96825	1.0	standard
2.98243	0.0736553	standard
2.99483	0.0753359	standard
3.00405	0.0978212	standard
3.01644	0.0966453	standard
3.14342	0.0992835	standard
3.15004	0.10011	standard
3.16504	0.0765802	standard
3.17166	0.0756028	standard
4.43146	0.0885831	standard
4.43809	0.0929491	standard
4.44383	0.0929501	standard
4.45047	0.0885832	standard
7.05274	0.269642	standard
8.04648	0.269641	standard
1.96825	1.0	standard
2.98362	0.0743793	standard
2.99523	0.0760839	standard
3.00385	0.0971142	standard
3.01535	0.0958853	standard
3.14421	0.0984701	standard
3.15044	0.0992591	standard
3.16444	0.0773805	standard
3.17057	0.0764582	standard
4.43215	0.0886687	standard
4.43829	0.093051	standard
4.44363	0.0930509	standard
4.44977	0.0886677	standard
7.05279	0.270186	standard
8.04653	0.270186	standard
1.96825	1.0	standard
2.98471	0.0748993	standard
2.99552	0.0767268	standard
3.00365	0.0964202	standard
3.01446	0.0951863	standard
3.145	0.0979089	standard
3.15073	0.0986858	standard
3.16395	0.0779076	standard
3.16968	0.0771583	standard
4.43264	0.0885389	standard
4.43849	0.0929039	standard
4.44343	0.0930109	standard
4.44928	0.0885429	standard
7.05279	0.263157	standard
8.04653	0.263157	standard
1.96825	1.0	standard
2.9865	0.0760323	standard
2.99612	0.0778247	standard
3.00335	0.0952702	standard
3.01297	0.0940393	standard
3.14629	0.0966434	standard
3.15143	0.0974633	standard
3.16305	0.0790374	standard
3.16819	0.0782761	standard
4.43353	0.0886003	standard
4.43869	0.0929141	standard
4.44314	0.0928801	standard
4.44829	0.0885993	standard
7.05279	0.26845	standard
8.04653	0.268449	standard
1.96825	1.0	standard
2.98729	0.0765753	standard
2.99632	0.0783247	standard
3.00315	0.0949512	standard
3.01228	0.0935583	standard
3.14679	0.0963286	standard
3.15163	0.0970025	standard
3.16276	0.0795787	standard
3.1676	0.0787983	standard
4.43393	0.0886416	standard
4.43879	0.0929477	standard
4.44304	0.0929487	standard
4.44789	0.0886426	standard
7.05279	0.262767	standard
8.04653	0.262767	standard
1.96825	1.0	standard
2.98788	0.0769463	standard
2.99661	0.0787508	standard
3.00306	0.0945832	standard
3.01168	0.0931403	standard
3.14728	0.0958322	standard
3.15193	0.096507	standard
3.16236	0.0799655	standard
3.167	0.079185	standard
4.43433	0.0885832	standard
4.43898	0.0930858	standard
4.44294	0.0930858	standard
4.4476	0.0885832	standard
7.05274	0.267535	standard
8.04648	0.267535	standard
1.96825	1.0	standard
2.98907	0.0776823	standard
2.99691	0.0794356	standard
3.00286	0.0938332	standard
3.01069	0.0923903	standard
3.14808	0.0950389	standard
3.15233	0.0956817	standard
3.16186	0.0806393	standard
3.16611	0.0799008	standard
4.43492	0.088707	standard
4.43908	0.0930226	standard
4.44274	0.0928822	standard
4.447	0.0885128	standard
7.05279	0.268599	standard
8.04653	0.268599	standard
1.96825	1.0	standard
2.99086	0.0787833	standard
2.9975	0.0806167	standard
3.00246	0.0928013	standard
3.00911	0.0912393	standard
3.14936	0.0939773	standard
3.15292	0.0945721	standard
3.16107	0.0818159	standard
3.16462	0.0811433	standard
4.43581	0.0886105	standard
4.43938	0.0930434	standard
4.44244	0.0930434	standard
4.44601	0.0886115	standard
7.05279	0.276947	standard
8.04653	0.276947	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-acetyl-histidine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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